2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid

C22H34O5 — CID 150500133

IUPAC2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid
SMILESCC(C)COc1ccc(C(CC(C)C)C(=O)O)c(C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C22H34O5/c1-13(2)9-19(21(23)24)17-8-7-16(27-12-15(5)6)11-18(17)20(22(25)26)10-14(3)4/h7-8,11,13-15,19-20H,9-10,12H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyHXQGELGEXLNSQO-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.15
Rot. Bonds11

About 2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid

2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid (PubChem CID 150500133) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid
PubChem CID150500133
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid
SMILESCC(C)COc1ccc(C(CC(C)C)C(=O)O)c(C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C22H34O5/c1-13(2)9-19(21(23)24)17-8-7-16(27-12-15(5)6)11-18(17)20(22(25)26)10-14(3)4/h7-8,11,13-15,19-20H,9-10,12H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyHXQGELGEXLNSQO-UHFFFAOYSA-N
XLogP5.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylpropoxy)-2-propan-2-ylbenzoic acid
CID 155925871
2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid
CID 150751939
3-[2-methyl-4-(2-methylpropoxy)phenyl]butanoic acid
CID 83958510
4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid
CID 117242212
2-[(4-methoxyphenoxy)methyl]-4-methylpentanoic acid
CID 117242245
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
2-(1-amino-3-methylbutyl)-4-(2-methylpropoxy)aniline
CID 83988070
2-(2-methoxy-4-propan-2-ylphenyl)-4-methylpentanoic acid
CID 112519602
3-[4-(2-methylpropoxy)phenyl]-2-phenylpropanoic acid
CID 82160480
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 43537580
4-(2-methylpropoxy)aniline;oxalic acid
CID 70702357
2-(4-ethoxy-2,5-dimethylphenyl)-4-methylpentanoic acid
CID 112509429

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid (CID 150500133) is 2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid is CC(C)COc1ccc(C(CC(C)C)C(=O)O)c(C(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid?
The InChIKey is HXQGELGEXLNSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-13(2)9-19(21(23)24)17-8-7-16(27-12-15(5)6)11-18(17)20(22(25)26)10-14(3)4/h7-8,11,13-15,19-20H,9-10,12H2,1-6H3,(H,23,24)(H,25,26).
What are the key properties of 2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid?
2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid has a molecular weight of 378.51 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 150500133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).